Matlab codes to calculate solid-liquid contact angle from Molecular Dynamics simulations
These Matlab codes calculate the solid-liquid contact angle from Molecular Dynamics simulations of liquid droplets on solid substrats. All codes read LAMMPS trajectory files. For more details of theory behind each method and proper citation of codes please refer to the following publication:
Khalkhali M, Kazemi N, Zhang H, Liu Q, “Wetting at the Nanoscale: An Atomistic Simulation Study”, The Journal of Chemical Physics 146, 114704 (2017) https://doi.org/10.1063/1.4978497
What you may find in each of the folders:
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Fan: MATLAB files to calculate the solid liquid contact angle accoding to the method outlined in C. F. Fan and T. Cain, The Journal of Chemical Physics 103, 9053 (1995) (https://doi.org/10.1063/1.470016].
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Hautman: MATLAB files to calculate the solid liquid contact angle accoding to the method outlined in J. Hautman and M. L. Klein, Physical Review Letters 67, 1763 (1991) (https://doi.org/10.1103/physrevlett.67.1763].
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MK: MATLAB files to calculate the solid liquid contact angle accoding to the method outlined in Khalkhali M, Kazemi N, Zhang H, Liu Q, The Journal of Chemical Physics 146, 114704 (2017) (https://doi.org/10.1063/1.4978497].
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Ruijter: MATLAB files to calculate the solid liquid contact angle accoding to the method outlined in M. J. de Ruijter, T. D. Blake, and J. De Coninck, Langmuir 15, 7836 (1999) (https://doi.org/10.1021/la990171l].
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Santiso: MATLAB files to calculate the solid liquid contact angle accoding to the method outlined in E. Santiso, C. Herdes, and E. Muller, Entropy 15, 3734 (2013) ( https://doi.org/10.3390/e15093734].
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Sample-LAMMPS-trjs: Sample LAMMPS dump files for a 6 nm SPC/E water droplet on a graphite surface.
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Sample-results: Results of applying each method on the Sample LAMMPS dump files provided.